GENERAL INFO

Title: 000208587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.541789035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0206 0.8232 -2.0196 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9342 -118.1572 -122.2610 2.3654 5.5545 -0.4598

JOB |

Energies

Energy Value Units
SCF Done: -940.541713289 Eh
Zero-point correction 0.355183 Eh
Thermal correction to Energy 0.374764 Eh
Thermal correction to Enthalpy 0.375708 Eh
Thermal correction to Gibbs Free Energy 0.303137 Eh
Sum of electronic and zero-point Energies -940.186530 Eh
Sum of electronic and thermal Energies -940.166950 Eh
Sum of electronic and thermal Enthalpies -940.166005 Eh
Sum of electronic and thermal Free Energies -940.238577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0329 0.3809 2.1306 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4855 -117.9379 -122.0173 -0.6097 5.3667 0.3777

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